(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H22N4O3 — CID 155509250

IUPAC(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1[nH]cnc1CC(=O)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C20H22N4O3/c1-13-15(22-12-21-13)9-18(25)23-8-7-20-17(23)10-19(26)24(20)11-16(27-20)14-5-3-2-4-6-14/h2-6,12,16-17H,7-11H2,1H3,(H,21,22)/t16-,17+,20-/m0/s1
InChIKeyBENIPYNYUKPPNV-QKLQHJQFSA-N
MW366.42 g/mol
LogP1.56
Rot. Bonds3

About (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155509250) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155509250
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1[nH]cnc1CC(=O)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C20H22N4O3/c1-13-15(22-12-21-13)9-18(25)23-8-7-20-17(23)10-19(26)24(20)11-16(27-20)14-5-3-2-4-6-14/h2-6,12,16-17H,7-11H2,1H3,(H,21,22)/t16-,17+,20-/m0/s1
InChIKeyBENIPYNYUKPPNV-QKLQHJQFSA-N
XLogP1.56
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816819
(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816289
(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495909
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
(1S,3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821983
(1S,3S,8R)-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088
(1S,3S,8R)-9-(5-hydroxypyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500999
(1S,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3S,8R)-3-phenyl-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820696
(1S,3R,8R)-9-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495502
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930
(1S,3R,8R)-3-phenyl-9-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502117

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155509250) is (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1[nH]cnc1CC(=O)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is BENIPYNYUKPPNV-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-15(22-12-21-13)9-18(25)23-8-7-20-17(23)10-19(26)24(20)11-16(27-20)14-5-3-2-4-6-14/h2-6,12,16-17H,7-11H2,1H3,(H,21,22)/t16-,17+,20-/m0/s1.
What are the key properties of (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 366.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155509250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).